2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid

C29H35FN2O4S — CID 70174350

IUPAC2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
SMILESCOc1cccc(SCCN2CC[C@@H](CC[C@H](F)c3ccnc4ccc(OC)cc34)[C@@H](CC(=O)O)C2)c1
InChIInChI=1S/C29H35FN2O4S/c1-35-22-4-3-5-24(17-22)37-15-14-32-13-11-20(21(19-32)16-29(33)34)6-8-27(30)25-10-12-31-28-9-7-23(36-2)18-26(25)28/h3-5,7,9-10,12,17-18,20-21,27H,6,8,11,13-16,19H2,1-2H3,(H,33,34)/t20-,21+,27+/m1/s1
InChIKeyNSUFDZOKBPSXMO-BUEREQSYSA-N
MW526.67 g/mol
LogP6.25
Rot. Bonds12

About 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid (PubChem CID 70174350) has the molecular formula C29H35FN2O4S and a molecular weight of 526.67 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
PubChem CID70174350
Molecular FormulaC29H35FN2O4S
Molecular Weight526.67 g/mol
Exact Mass526.23
IUPAC Name2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
SMILESCOc1cccc(SCCN2CC[C@@H](CC[C@H](F)c3ccnc4ccc(OC)cc34)[C@@H](CC(=O)O)C2)c1
InChIInChI=1S/C29H35FN2O4S/c1-35-22-4-3-5-24(17-22)37-15-14-32-13-11-20(21(19-32)16-29(33)34)6-8-27(30)25-10-12-31-28-9-7-23(36-2)18-26(25)28/h3-5,7,9-10,12,17-18,20-21,27H,6,8,11,13-16,19H2,1-2H3,(H,33,34)/t20-,21+,27+/m1/s1
InChIKeyNSUFDZOKBPSXMO-BUEREQSYSA-N
XLogP6.25
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidin-3-yl]acetic acid
CID 21346867
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70175881
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70172741
[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol
CID 21346374
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylpyrrol-3-yl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70175004
2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-3-yl]acetic acid
CID 21347019
2-[(3R,4R)-1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 21346606
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid
CID 70175229
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylpyrrol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70172459
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70172486
2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid
CID 70175012
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid
CID 70177498

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid (CID 70174350) is 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid is COc1cccc(SCCN2CC[C@@H](CC[C@H](F)c3ccnc4ccc(OC)cc34)[C@@H](CC(=O)O)C2)c1.
What is the InChIKey of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid?
The InChIKey is NSUFDZOKBPSXMO-BUEREQSYSA-N. The full InChI is InChI=1S/C29H35FN2O4S/c1-35-22-4-3-5-24(17-22)37-15-14-32-13-11-20(21(19-32)16-29(33)34)6-8-27(30)25-10-12-31-28-9-7-23(36-2)18-26(25)28/h3-5,7,9-10,12,17-18,20-21,27H,6,8,11,13-16,19H2,1-2H3,(H,33,34)/t20-,21+,27+/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid has a molecular weight of 526.67 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70174350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).